4-Ethoxy-3-methoxybenzaldehyde Vanilla Sweet Powdery Floral 120-25-2 120-25-2 Floral Powdery Sweet Vanilla Common Name :4-Ethoxy-3-methoxybenzaldehyde IUPAC Name :4-ethoxy-3-methoxybenzaldehyde Molecular Formula :C10H12O3 SMILES :CCOC1=C(C=C(C=C1)C=O)OC Inchi :1S/C10H12O3/c1-3-13-9-5-4-8(7-11)6-10(9)12-2/h4-7H,3H2,1-2H3 Inchi Key :BERFDQAMXIBOHM-UHFFFAOYSA-N Cas No :120-25-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 180.20 Mass (g/mol) 180.079 Molar Refractivity 49.62 Net Charge HBD HBA 3 Rt Bonds 4 Rings 1 TPSA 35.53 Hetero Atoms 3 Heavy Atoms 13 Aromatic Heavy Atoms 6 Melting Point (°C) 63.00 to 64.00 Boiling Point (°C@760.00mm Hg) 288.00 to 289.00 Vapor Pressure (mmHg@25.00 °C) 0.002 Vapor Density (Air =1) Fraction Csp3 0.30 LogP 1.906 iLOGP 2.12 XLOGP3 1.63 WLOGP 1.91 MLOGP 1.13 ESOL Log S -2.06 ESOL Solubility (mg/ml) 1.56 ESOL Solubility (mol/l) 0.009 ESOL Class: esol_class Soluble Ali Log S -1.99 Ali Solubility (mg/ml) 1.85 Ali Solubility (mol/l) 0.01 Ali Class Very soluble Silicos-IT LogSw -3.00 Silicos-IT Solubility (mg/ml) 0.18 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.24 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.071 CYP1A2 Inhibitor 1 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.547 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 0 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
